Structure and formation of H-induced (111) platelets in Si

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We investigate the energetics of various structures for H-induced (1 1 1) platelets in Si through first-principles pseudopotential calculations. The formation energies are calculated as a function of lattice dilation along the [1 I I] direction. We find that a double-layer-H-2(*) structure is most stable in the absence of lattice dilation, while as dilation increases, an H-saturated Si(1 1 1) internal surface structure ([2Si-H](n)) is stabilized, accompanied with the generation of H-2 molecules. For the [2Si-H](n) structure with H-2 molecules in the void, calculated dilation length, internal pressure, and H-vibrational frequencies are in good agreements with experiments. (C) 2001 Elsevier Science B.V. All rights reserved.
Publisher
ELSEVIER SCIENCE BV
Issue Date
2001-08
Language
English
Article Type
Article; Proceedings Paper
Keywords

HYDROGEN-INDUCED PLATELETS; SINGLE-CRYSTAL SILICON; COMPLEXES; PSEUDOPOTENTIALS; DEFECTS

Citation

PHYSICA B, v.302, pp.244 - 248

ISSN
0921-4526
URI
http://hdl.handle.net/10203/80895
Appears in Collection
PH-Journal Papers(저널논문)
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